5-Chloro-3-(chloromethyl)-1,2,4-thiadiazole

HCID 332610

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Basic information

CAS: 74461-64-6
Standard SMILES: ClCc1nsc(Cl)n1
InChIKey: FFFMIFUBJZBTCG-UHFFFAOYSA-N
Molecular formula: C3H2Cl2N2S
Average molar mass: 169.03 g/mol
Monoisotopic mass: 167.9315746

Names & identifiers

Preferred name: 5-Chloro-3-(chloromethyl)-1,2,4-thiadiazole
IUPAC: 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole
English name: 5-CHLORO-3-(CHLOROMETHYL)-1,2,4-THIADIAZOLE
Molecular formula: C3H2Cl2N2S
Molecular weight: 169.03

Names & synonyms

5-chloro-3-(chloromethyl)-1,2,4-thiadiazoleDTXSID20318417RefChem:534669DTXCID10269540692-435-374461-64-65-Chloro-3-chloromethyl-[1,2,4]thiadiazoleMFCD00096470NSC330684SCHEMBL352774FFFMIFUBJZBTCG-UHFFFAOYSA-NSTR07215

Show more names

3-Chloromethyl-5-chloro-1,2,4-thiadiazole1,2,4-Thiadiazole, 5-chloro-3-(chloromethyl)-1,2,4-Thiadiazole,5-chloro-3-(chloromethyl)-(7CI,9CI)

SBB088226AKOS006230637NSC-330684SY1925875-chloro-3-chloromethyl-1,2,4-thiadiazole3-chloromethyl-5-chloro-[1,2,4]thiadiazoleEN300-914983-chloromethyl-5-chloro-[1,2,4]-thiadiazole

Database identifiers

CAS: 74461-64-6
PubChem CID: 332610
DTXSID: DTXSID20318417
EC Number: 692-435-3

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 81

Physicochemical properties

Boiling point: 55 °C · 55°C 1mm
Density: 1.551 g/mL · 1.551 g/mL at 25 °C
refractive index: 20 · n20/D1.561
Flash point: 110 ℃ · >110℃
pka: -1.83 · -1.83±0.10(Predicted)
form: liquid
InChI: 1S/C3H2Cl2N2S/c4-1-2-6-3(5)8-7-2/h1H2
InChIKey: FFFMIFUBJZBTCG-UHFFFAOYSA-N
SMILES: ClCc1nsc(Cl)n1
CAS DataBase Reference: 74461 · 74461-64-6
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 280 · P280-P301+P312+P330-P305+P351+P338+P310
Hazard Codes: C,Xn
Risk Statements: 36 · 36/37/38-41-22
Safety Statements: 26 · 26-36/37/39-39
WGK Germany: 3 · 3
Hazard Note: Corrosive
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H318 (92.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.